REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k7r_1_J DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.593 177.584 0.016 0.000 0.000 2 A CA 0.000 52.044 52.037 0.011 0.000 0.000 2 A CB 0.000 19.006 19.000 0.010 0.000 0.000 3 E N 0.669 120.882 120.200 0.022 0.000 2.414 3 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 3 E C -0.948 175.666 176.600 0.023 0.000 1.000 3 E CA 0.051 56.466 56.400 0.025 0.000 0.914 3 E CB 0.329 30.049 29.700 0.034 0.000 0.948 3 E HN 0.416 nan 8.360 nan 0.000 0.444 4 I N 4.473 125.056 120.570 0.021 0.000 2.331 4 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 4 I C 0.036 176.154 176.117 0.001 0.000 0.998 4 I CA -0.274 61.037 61.300 0.019 0.000 1.267 4 I CB 1.166 39.187 38.000 0.035 0.000 1.386 4 I HN 0.318 nan 8.210 nan 0.000 0.476 5 K N 4.106 124.460 120.400 -0.076 0.000 2.385 5 K HA 0.423 4.743 4.320 -0.000 0.000 0.248 5 K C -0.967 175.440 176.600 -0.321 0.000 0.955 5 K CA -0.830 55.329 56.287 -0.213 0.000 0.816 5 K CB 2.218 34.492 32.500 -0.377 0.000 1.250 5 K HN 0.577 nan 8.250 nan 0.000 0.434 6 H N 2.742 121.546 119.070 -0.443 0.000 2.718 6 H HA 0.256 4.812 4.556 -0.000 0.000 0.295 6 H C -1.196 173.892 175.328 -0.400 0.000 1.051 6 H CA -0.783 54.913 56.048 -0.588 0.000 1.260 6 H CB 0.399 29.819 29.762 -0.572 0.000 1.403 6 H HN 0.442 nan 8.280 nan 0.000 0.488 7 Y N 2.130 122.454 120.300 0.040 0.000 2.488 7 Y HA 0.282 4.832 4.550 -0.000 0.000 0.325 7 Y C 0.113 175.975 175.900 -0.062 0.000 1.204 7 Y CA -1.073 56.996 58.100 -0.052 0.000 1.229 7 Y CB 1.231 39.750 38.460 0.100 0.000 1.274 7 Y HN 0.597 nan 8.280 nan 0.000 0.493 8 Q N 1.521 121.259 119.800 -0.103 0.000 2.268 8 Q HA 0.490 4.830 4.340 -0.000 0.000 0.266 8 Q C -2.257 173.599 176.000 -0.240 0.000 1.006 8 Q CA -0.373 55.404 55.803 -0.044 0.000 0.824 8 Q CB 1.264 29.962 28.738 -0.068 0.000 1.306 8 Q HN 0.662 nan 8.270 nan 0.000 0.424 9 F N 1.495 121.506 119.950 0.103 0.000 2.483 9 F HA 0.461 4.988 4.527 0.000 0.000 0.329 9 F C 0.567 176.398 175.800 0.052 0.000 1.064 9 F CA -0.881 57.167 58.000 0.080 0.000 0.986 9 F CB 1.441 40.471 39.000 0.049 0.000 1.218 9 F HN 0.452 nan 8.300 nan 0.000 0.484 10 N N 1.611 120.439 118.700 0.213 0.000 2.501 10 N HA 0.388 5.127 4.740 -0.000 0.000 0.245 10 N C -1.743 173.841 175.510 0.123 0.000 0.974 10 N CA -0.001 53.126 53.050 0.128 0.000 0.941 10 N CB 1.169 39.704 38.487 0.080 0.000 1.122 10 N HN 0.325 nan 8.380 nan 0.000 0.507 11 V N 3.112 123.086 119.914 0.100 0.000 2.495 11 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 11 V C 0.471 176.589 176.094 0.040 0.000 1.031 11 V CA -0.936 61.402 62.300 0.064 0.000 0.871 11 V CB 1.957 33.807 31.823 0.045 0.000 0.988 11 V HN 0.278 nan 8.190 nan 0.000 0.432 12 V N 6.500 126.430 119.914 0.027 0.000 2.302 12 V HA 0.230 4.350 4.120 -0.000 0.000 0.244 12 V C 0.203 176.304 176.094 0.012 0.000 1.160 12 V CA 0.514 62.826 62.300 0.019 0.000 1.127 12 V CB -0.425 31.407 31.823 0.015 0.000 1.253 12 V HN 0.778 nan 8.190 nan 0.000 0.496 13 M N 3.505 123.114 119.600 0.015 0.000 2.181 13 M HA 0.332 4.812 4.480 -0.000 0.000 0.323 13 M C 0.767 177.073 176.300 0.011 0.000 1.004 13 M CA -0.238 55.069 55.300 0.011 0.000 0.941 13 M CB 1.966 34.575 32.600 0.015 0.000 1.579 13 M HN 0.419 nan 8.290 nan 0.000 0.427 14 T N 0.522 115.080 114.554 0.007 0.000 3.046 14 T HA 0.116 4.466 4.350 -0.000 0.000 0.242 14 T C 0.504 175.208 174.700 0.006 0.000 1.018 14 T CA 0.220 62.324 62.100 0.007 0.000 1.131 14 T CB 0.265 69.136 68.868 0.004 0.000 0.904 14 T HN 0.874 nan 8.240 nan 0.000 0.459 15 C N 0.847 120.150 119.300 0.004 0.000 3.119 15 C HA 0.784 5.244 4.460 -0.000 0.000 0.359 15 C C 2.271 177.263 174.990 0.005 0.000 1.486 15 C CA -0.186 58.835 59.018 0.004 0.000 1.556 15 C CB 0.929 28.670 27.740 0.003 0.000 2.063 15 C HN 0.338 nan 8.230 nan 0.000 0.454 16 S N 0.335 116.038 115.700 0.005 0.000 2.474 16 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 16 S C 1.624 176.225 174.600 0.002 0.000 0.997 16 S CA 1.442 59.645 58.200 0.005 0.000 0.949 16 S CB -1.075 62.128 63.200 0.005 0.000 0.766 16 S HN 1.481 nan 8.310 nan 0.000 0.517 17 G N 0.936 109.736 108.800 -0.000 0.000 2.402 17 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 17 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 17 G C 1.528 176.425 174.900 -0.005 0.000 1.162 17 G CA 0.975 46.073 45.100 -0.003 0.000 0.777 17 G HN 0.634 nan 8.290 nan 0.000 0.539 18 C N 1.386 120.683 119.300 -0.004 0.000 2.413 18 C HA -0.076 4.384 4.460 -0.000 0.000 0.276 18 C C 3.523 178.510 174.990 -0.006 0.000 1.248 18 C CA 1.713 60.727 59.018 -0.006 0.000 1.742 18 C CB -0.887 26.852 27.740 -0.002 0.000 2.017 18 C HN 0.593 nan 8.230 nan 0.000 0.481 19 S N 0.886 116.586 115.700 0.000 0.000 2.395 19 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 19 S C 2.022 176.622 174.600 0.001 0.000 1.027 19 S CA 1.290 59.492 58.200 0.004 0.000 0.965 19 S CB -0.867 62.340 63.200 0.011 0.000 0.812 19 S HN 0.575 nan 8.310 nan 0.000 0.482 20 G N 1.530 110.330 108.800 -0.001 0.000 2.432 20 G HA2 0.083 4.043 3.960 -0.000 0.000 0.219 20 G HA3 0.083 4.043 3.960 -0.000 0.000 0.219 20 G C 1.604 176.499 174.900 -0.009 0.000 1.135 20 G CA 0.748 45.846 45.100 -0.002 0.000 0.767 20 G HN 0.743 nan 8.290 nan 0.000 0.550 21 A N 0.195 123.007 122.820 -0.013 0.000 1.898 21 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 21 A C 2.588 180.154 177.584 -0.030 0.000 1.181 21 A CA 1.659 53.683 52.037 -0.021 0.000 0.620 21 A CB -0.589 18.397 19.000 -0.024 0.000 0.819 21 A HN 0.231 nan 8.150 nan 0.000 0.442 22 V N 0.995 120.890 119.914 -0.031 0.000 2.332 22 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 22 V C 2.463 178.538 176.094 -0.031 0.000 1.055 22 V CA 2.345 64.619 62.300 -0.043 0.000 1.038 22 V CB -1.136 30.664 31.823 -0.038 0.000 0.651 22 V HN 0.719 nan 8.190 nan 0.000 0.450 23 N N 0.525 119.217 118.700 -0.013 0.000 2.069 23 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 23 N C 1.748 177.254 175.510 -0.007 0.000 1.031 23 N CA 1.797 54.845 53.050 -0.003 0.000 0.852 23 N CB -0.254 38.236 38.487 0.004 0.000 1.018 23 N HN 0.326 nan 8.380 nan 0.000 0.423 24 K N 0.083 120.475 120.400 -0.012 0.000 2.097 24 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 24 K C 1.844 178.434 176.600 -0.016 0.000 1.049 24 K CA 1.355 57.635 56.287 -0.012 0.000 0.933 24 K CB -0.429 32.063 32.500 -0.014 0.000 0.717 24 K HN 0.262 nan 8.250 nan 0.000 0.442 25 V N -1.582 118.314 119.914 -0.031 0.000 2.591 25 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 25 V C 1.958 178.034 176.094 -0.030 0.000 1.053 25 V CA 1.259 63.535 62.300 -0.041 0.000 1.068 25 V CB -0.552 31.227 31.823 -0.073 0.000 0.689 25 V HN 0.174 nan 8.190 nan 0.000 0.462 26 L N 0.515 121.722 121.223 -0.026 0.000 2.109 26 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 26 L C 2.834 179.717 176.870 0.022 0.000 1.086 26 L CA 1.938 56.776 54.840 -0.002 0.000 0.760 26 L CB -0.973 41.085 42.059 -0.001 0.000 0.910 26 L HN 0.321 nan 8.230 nan 0.000 0.437 27 T N -0.423 114.140 114.554 0.015 0.000 2.788 27 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 27 T C 1.874 176.587 174.700 0.022 0.000 1.044 27 T CA 1.188 63.299 62.100 0.019 0.000 1.139 27 T CB -0.085 68.790 68.868 0.012 0.000 0.867 27 T HN 0.255 nan 8.240 nan 0.000 0.454 28 K N 0.698 121.109 120.400 0.018 0.000 2.211 28 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 28 K C 1.902 178.527 176.600 0.043 0.000 1.047 28 K CA 0.844 57.145 56.287 0.023 0.000 0.935 28 K CB -0.252 32.257 32.500 0.015 0.000 0.728 28 K HN 0.362 nan 8.250 nan 0.000 0.452 29 L N 0.940 122.197 121.223 0.057 0.000 2.478 29 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 29 L C 0.406 177.315 176.870 0.065 0.000 1.140 29 L CA 0.274 55.166 54.840 0.087 0.000 0.842 29 L CB -0.352 41.785 42.059 0.131 0.000 0.953 29 L HN 0.142 nan 8.230 nan 0.000 0.452 30 E N 1.626 121.855 120.200 0.048 0.000 2.452 30 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 30 E C -1.413 175.204 176.600 0.028 0.000 0.987 30 E CA -1.002 55.419 56.400 0.036 0.000 0.926 30 E CB 0.556 30.271 29.700 0.026 0.000 0.934 30 E HN 0.078 nan 8.360 nan 0.000 0.452 31 P HA 0.039 nan 4.420 nan 0.000 0.261 31 P C -0.003 177.312 177.300 0.025 0.000 1.268 31 P CA 0.297 63.408 63.100 0.020 0.000 0.833 31 P CB 0.447 32.153 31.700 0.010 0.000 1.231 32 D N -0.119 120.299 120.400 0.030 0.000 2.269 32 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 32 D C 0.514 176.848 176.300 0.058 0.000 0.963 32 D CA 0.742 54.762 54.000 0.033 0.000 0.864 32 D CB 0.334 41.144 40.800 0.017 0.000 0.936 32 D HN 0.073 nan 8.370 nan 0.000 0.505 33 V N 1.954 121.912 119.914 0.072 0.000 2.406 33 V HA 0.022 4.142 4.120 -0.000 0.000 0.272 33 V C 1.433 177.566 176.094 0.065 0.000 1.043 33 V CA -0.014 62.339 62.300 0.088 0.000 0.915 33 V CB 1.589 33.474 31.823 0.102 0.000 0.988 33 V HN 0.116 nan 8.190 nan 0.000 0.466 34 S N 3.559 119.300 115.700 0.068 0.000 2.470 34 S HA 0.199 4.669 4.470 -0.000 0.000 0.222 34 S C 0.554 175.161 174.600 0.011 0.000 1.024 34 S CA 0.030 58.246 58.200 0.028 0.000 0.931 34 S CB 0.271 63.474 63.200 0.005 0.000 0.791 34 S HN 0.636 nan 8.310 nan 0.000 0.513 35 K N 0.189 120.629 120.400 0.067 0.000 2.543 35 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 35 K C -2.225 174.476 176.600 0.169 0.000 0.934 35 K CA -0.630 55.688 56.287 0.053 0.000 0.810 35 K CB 1.642 34.060 32.500 -0.136 0.000 1.315 35 K HN 0.207 nan 8.250 nan 0.000 0.433 36 I N 3.111 123.750 120.570 0.114 0.000 2.466 36 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 36 I C -1.121 175.062 176.117 0.109 0.000 1.026 36 I CA -0.732 60.642 61.300 0.122 0.000 1.078 36 I CB 1.975 40.021 38.000 0.078 0.000 1.249 36 I HN 0.423 nan 8.210 nan 0.000 0.429 37 D N 8.136 128.617 120.400 0.135 0.000 2.471 37 D HA 0.496 5.136 4.640 -0.000 0.000 0.245 37 D C -0.458 175.904 176.300 0.103 0.000 1.116 37 D CA -0.123 53.943 54.000 0.110 0.000 0.853 37 D CB 2.398 43.273 40.800 0.127 0.000 1.123 37 D HN 0.247 nan 8.370 nan 0.000 0.540 38 I N 0.953 121.568 120.570 0.075 0.000 2.412 38 I HA 0.221 4.391 4.170 -0.000 0.000 0.296 38 I C 0.294 176.445 176.117 0.057 0.000 0.987 38 I CA -0.507 60.833 61.300 0.066 0.000 1.180 38 I CB 1.809 39.838 38.000 0.048 0.000 1.340 38 I HN 0.133 nan 8.210 nan 0.000 0.455 39 S N 6.092 121.827 115.700 0.058 0.000 2.718 39 S HA 0.254 4.724 4.470 -0.000 0.000 0.294 39 S C 0.485 175.109 174.600 0.040 0.000 1.157 39 S CA -0.653 57.576 58.200 0.048 0.000 1.121 39 S CB 0.804 64.035 63.200 0.053 0.000 1.015 39 S HN 0.609 nan 8.310 nan 0.000 0.479 40 L N 5.387 126.629 121.223 0.032 0.000 2.042 40 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 40 L C 1.956 178.842 176.870 0.026 0.000 1.076 40 L CA 2.175 57.031 54.840 0.026 0.000 0.749 40 L CB -0.668 41.403 42.059 0.020 0.000 0.893 40 L HN 0.704 nan 8.230 nan 0.000 0.432 41 E N 0.144 120.360 120.200 0.025 0.000 2.038 41 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 41 E C 2.054 178.669 176.600 0.026 0.000 1.000 41 E CA 1.873 58.287 56.400 0.023 0.000 0.803 41 E CB -0.252 29.461 29.700 0.022 0.000 0.750 41 E HN 0.491 nan 8.360 nan 0.000 0.448 42 K N 0.181 120.600 120.400 0.032 0.000 2.426 42 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 42 K C -0.117 176.507 176.600 0.038 0.000 1.028 42 K CA 0.171 56.479 56.287 0.034 0.000 1.047 42 K CB 0.245 32.768 32.500 0.039 0.000 0.821 42 K HN 0.069 nan 8.250 nan 0.000 0.513 43 Q N 0.499 120.322 119.800 0.040 0.000 2.457 43 Q HA -0.198 4.142 4.340 -0.000 0.000 0.283 43 Q C -0.876 175.162 176.000 0.063 0.000 1.234 43 Q CA 0.490 56.320 55.803 0.045 0.000 0.877 43 Q CB -1.852 26.909 28.738 0.038 0.000 1.250 43 Q HN 0.383 nan 8.270 nan 0.000 0.481 44 L N 0.043 121.308 121.223 0.070 0.000 2.331 44 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 44 L C 0.151 177.089 176.870 0.113 0.000 1.022 44 L CA -1.090 53.806 54.840 0.095 0.000 0.812 44 L CB 1.922 44.032 42.059 0.085 0.000 1.257 44 L HN -0.156 nan 8.230 nan 0.000 0.435 45 V N 1.324 121.335 119.914 0.162 0.000 2.419 45 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 45 V C -1.091 175.159 176.094 0.261 0.000 1.017 45 V CA -0.696 61.714 62.300 0.183 0.000 0.844 45 V CB 1.747 33.672 31.823 0.171 0.000 1.011 45 V HN 0.664 nan 8.190 nan 0.000 0.429 46 D N 3.330 123.862 120.400 0.221 0.000 2.210 46 D HA 0.604 5.244 4.640 -0.000 0.000 0.249 46 D C -0.485 175.939 176.300 0.207 0.000 1.078 46 D CA 0.024 54.170 54.000 0.243 0.000 0.875 46 D CB 2.084 43.035 40.800 0.250 0.000 1.175 46 D HN 0.294 nan 8.370 nan 0.000 0.440 47 V N 2.817 122.852 119.914 0.202 0.000 2.588 47 V HA 0.329 4.449 4.120 -0.000 0.000 0.304 47 V C -1.123 174.933 176.094 -0.063 0.000 1.042 47 V CA -0.881 61.522 62.300 0.170 0.000 0.877 47 V CB 1.060 33.070 31.823 0.312 0.000 0.996 47 V HN 0.433 nan 8.190 nan 0.000 0.425 48 Y N 2.409 122.709 120.300 -0.001 0.000 2.331 48 Y HA 0.727 5.277 4.550 -0.000 0.000 0.338 48 Y C 0.508 176.381 175.900 -0.045 0.000 0.976 48 Y CA -0.234 57.820 58.100 -0.076 0.000 1.137 48 Y CB 2.084 40.471 38.460 -0.122 0.000 1.172 48 Y HN 0.681 nan 8.280 nan 0.000 0.478 49 T N -0.163 114.404 114.554 0.022 0.000 2.802 49 T HA 0.270 4.620 4.350 -0.000 0.000 0.311 49 T C 0.500 175.206 174.700 0.010 0.000 1.405 49 T CA -0.162 61.964 62.100 0.043 0.000 1.016 49 T CB 1.085 70.023 68.868 0.117 0.000 1.352 49 T HN 0.610 nan 8.240 nan 0.000 0.498 50 T N 0.827 115.407 114.554 0.043 0.000 3.060 50 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 50 T C 0.945 175.684 174.700 0.065 0.000 1.079 50 T CA -0.098 62.026 62.100 0.039 0.000 1.013 50 T CB -0.246 68.634 68.868 0.021 0.000 0.975 50 T HN 0.402 nan 8.240 nan 0.000 0.518 51 L N 1.469 122.752 121.223 0.100 0.000 2.456 51 L HA 0.454 4.794 4.340 -0.000 0.000 0.257 51 L C -2.432 174.599 176.870 0.269 0.000 1.162 51 L CA -2.640 52.253 54.840 0.088 0.000 0.808 51 L CB 0.338 42.432 42.059 0.059 0.000 1.136 51 L HN -0.103 nan 8.230 nan 0.000 0.466 52 P HA 0.019 nan 4.420 nan 0.000 0.279 52 P C 0.020 177.456 177.300 0.227 0.000 1.239 52 P CA -0.232 63.024 63.100 0.260 0.000 0.789 52 P CB 0.436 32.232 31.700 0.160 0.000 0.933 53 Y N 2.914 123.117 120.300 -0.162 0.000 2.096 53 Y HA -0.369 4.181 4.550 0.000 0.000 0.278 53 Y C 1.506 177.355 175.900 -0.084 0.000 1.192 53 Y CA 2.147 59.896 58.100 -0.586 0.000 1.143 53 Y CB -0.495 37.495 38.460 -0.784 0.000 0.963 53 Y HN 0.325 nan 8.280 nan 0.000 0.505 54 D N -0.626 119.765 120.400 -0.015 0.000 2.224 54 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 54 D C 1.899 178.181 176.300 -0.031 0.000 0.965 54 D CA 1.206 55.181 54.000 -0.042 0.000 0.852 54 D CB -0.649 40.209 40.800 0.096 0.000 0.947 54 D HN 0.484 nan 8.370 nan 0.000 0.494 55 F N 1.191 121.091 119.950 -0.084 0.000 2.206 55 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 55 F C 1.990 177.726 175.800 -0.108 0.000 1.090 55 F CA 0.819 58.783 58.000 -0.061 0.000 1.323 55 F CB 0.114 39.111 39.000 -0.004 0.000 1.028 55 F HN -0.186 nan 8.300 nan 0.000 0.492 56 I N 0.017 120.615 120.570 0.046 0.000 2.179 56 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 56 I C 2.469 178.323 176.117 -0.437 0.000 1.088 56 I CA 0.919 62.146 61.300 -0.123 0.000 1.357 56 I CB -1.563 36.471 38.000 0.058 0.000 1.051 56 I HN 0.227 nan 8.210 nan 0.000 0.409 57 L N 1.456 122.383 121.223 -0.493 0.000 2.030 57 L HA -0.297 4.043 4.340 -0.000 0.000 0.222 57 L C 2.628 179.297 176.870 -0.336 0.000 1.082 57 L CA 2.559 57.132 54.840 -0.446 0.000 0.785 57 L CB -1.058 40.802 42.059 -0.333 0.000 0.895 57 L HN 0.459 nan 8.230 nan 0.000 0.439 58 E N -1.188 118.825 120.200 -0.312 0.000 2.051 58 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 58 E C 2.047 178.462 176.600 -0.309 0.000 0.991 58 E CA 1.242 57.474 56.400 -0.280 0.000 0.799 58 E CB -0.113 29.412 29.700 -0.290 0.000 0.748 58 E HN 0.362 nan 8.360 nan 0.000 0.449 59 K N 0.462 120.617 120.400 -0.408 0.000 2.103 59 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 59 K C 2.238 178.685 176.600 -0.255 0.000 1.048 59 K CA 1.225 57.309 56.287 -0.339 0.000 0.930 59 K CB -0.280 32.006 32.500 -0.357 0.000 0.716 59 K HN 0.386 nan 8.250 nan 0.000 0.444 60 I N 1.024 121.413 120.570 -0.301 0.000 2.193 60 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 60 I C 2.276 178.279 176.117 -0.191 0.000 1.084 60 I CA 1.227 62.364 61.300 -0.273 0.000 1.365 60 I CB -0.187 37.565 38.000 -0.413 0.000 1.064 60 I HN 0.138 nan 8.210 nan 0.000 0.410 61 K N 1.122 121.412 120.400 -0.185 0.000 2.147 61 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 61 K C 1.955 178.492 176.600 -0.105 0.000 1.049 61 K CA 1.371 57.584 56.287 -0.122 0.000 0.936 61 K CB -0.207 32.229 32.500 -0.107 0.000 0.722 61 K HN 0.323 nan 8.250 nan 0.000 0.446 62 K N 1.349 121.675 120.400 -0.123 0.000 2.519 62 K HA -0.087 4.233 4.320 -0.000 0.000 0.196 62 K C 1.527 178.079 176.600 -0.081 0.000 1.041 62 K CA 1.620 57.847 56.287 -0.100 0.000 0.954 62 K CB -0.150 32.282 32.500 -0.112 0.000 0.774 62 K HN 0.098 nan 8.250 nan 0.000 0.480 63 T N -3.117 111.388 114.554 -0.082 0.000 2.915 63 T HA 0.074 4.424 4.350 -0.000 0.000 0.269 63 T C 1.575 176.246 174.700 -0.048 0.000 1.071 63 T CA 0.749 62.812 62.100 -0.062 0.000 1.132 63 T CB -0.337 68.494 68.868 -0.063 0.000 0.878 63 T HN 0.485 nan 8.240 nan 0.000 0.479 64 G N 0.823 109.594 108.800 -0.049 0.000 2.144 64 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 64 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 64 G C -0.131 174.750 174.900 -0.032 0.000 0.988 64 G CA -0.215 44.862 45.100 -0.037 0.000 0.659 64 G HN 0.562 nan 8.290 nan 0.000 0.522 65 K N 0.847 121.223 120.400 -0.039 0.000 2.130 65 K HA 0.499 4.819 4.320 -0.000 0.000 0.268 65 K C 0.273 176.856 176.600 -0.028 0.000 0.983 65 K CA -0.717 55.553 56.287 -0.029 0.000 0.893 65 K CB 1.666 34.147 32.500 -0.031 0.000 1.066 65 K HN 0.514 nan 8.250 nan 0.000 0.450 66 E N 1.666 121.858 120.200 -0.013 0.000 2.313 66 E HA 0.197 4.547 4.350 -0.000 0.000 0.276 66 E C -0.910 175.695 176.600 0.007 0.000 1.031 66 E CA -0.593 55.804 56.400 -0.005 0.000 0.857 66 E CB 0.935 30.637 29.700 0.003 0.000 1.040 66 E HN 0.123 nan 8.360 nan 0.000 0.408 67 V N 5.969 125.894 119.914 0.018 0.000 2.394 67 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 67 V C 1.104 177.240 176.094 0.070 0.000 1.031 67 V CA -0.452 61.884 62.300 0.060 0.000 0.881 67 V CB 1.294 33.168 31.823 0.084 0.000 0.982 67 V HN 0.788 nan 8.190 nan 0.000 0.451 68 R N 1.991 122.537 120.500 0.076 0.000 2.140 68 R HA 0.212 4.552 4.340 -0.000 0.000 0.213 68 R C 0.746 177.085 176.300 0.064 0.000 1.059 68 R CA 0.881 57.015 56.100 0.057 0.000 1.000 68 R CB 0.514 30.840 30.300 0.045 0.000 0.910 68 R HN 0.740 nan 8.270 nan 0.000 0.455 69 S N -1.287 114.468 115.700 0.090 0.000 2.595 69 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 69 S C -1.504 173.150 174.600 0.091 0.000 1.145 69 S CA -0.237 58.003 58.200 0.067 0.000 0.825 69 S CB 2.029 65.247 63.200 0.030 0.000 1.107 69 S HN 0.244 nan 8.310 nan 0.000 0.461 70 G N 1.686 110.491 108.800 0.009 0.000 2.658 70 G HA2 0.528 4.488 3.960 -0.000 0.000 0.301 70 G HA3 0.528 4.488 3.960 -0.000 0.000 0.301 70 G C -1.937 172.827 174.900 -0.228 0.000 1.481 70 G CA -0.492 44.536 45.100 -0.119 0.000 0.931 70 G HN 0.718 nan 8.290 nan 0.000 0.573 71 K N 0.778 120.975 120.400 -0.338 0.000 2.509 71 K HA 0.634 4.954 4.320 -0.000 0.000 0.266 71 K C -1.528 174.913 176.600 -0.265 0.000 0.987 71 K CA -0.760 55.337 56.287 -0.316 0.000 0.868 71 K CB 2.589 34.963 32.500 -0.209 0.000 1.421 71 K HN 0.547 nan 8.250 nan 0.000 0.444 72 Q N 3.009 122.687 119.800 -0.204 0.000 2.282 72 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 72 Q C -1.202 174.721 176.000 -0.128 0.000 0.964 72 Q CA -0.875 54.902 55.803 -0.042 0.000 0.880 72 Q CB 1.295 30.056 28.738 0.037 0.000 1.286 72 Q HN 0.508 nan 8.270 nan 0.000 0.445 73 L N 0.000 121.102 121.223 -0.202 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.675 54.840 -0.275 0.000 0.813 73 L CB 0.000 41.661 42.059 -0.663 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502